/1-Pentanol 1-Pent_carbcat4

Title:	/1-Pentanol 1-Pent_carbcat4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479361
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H11
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

16
/1-Pentanol 1-Pent_carbcat4
C	-7.751026	0.664478	0.737768
C	-8.097979	-0.904771	0.951031
H	-7.666833	1.115294	1.721533
H	-6.813235	0.899460	0.204881
H	-8.248671	-1.112784	2.004539
C	-6.788249	-1.079681	0.440181
H	-8.924132	-1.194880	0.312632
H	-6.674343	-1.136137	-0.642201
C	-5.575642	-1.216053	1.257565
H	-5.777221	-0.961054	2.299986
C	-4.326613	-0.535559	0.697287
H	-5.437760	-2.313507	1.237634
H	-4.422908	0.550877	0.739557
H	-4.143015	-0.830688	-0.337194
H	-3.456470	-0.816149	1.288368
H	-8.545385	1.074532	0.120584

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H4	1.103919
C1	H3	1.085411
C1	H16	1.086309
C1	C2	1.621234
C2	H5	1.084369
C2	C6	1.416670
C2	H7	1.083626
C6	H8	1.089822
C6	C9	1.468717
C9	H10	1.091925
C9	H12	1.106261
C9	C11	1.528744
C11	H14	1.091311
C11	H13	1.091514
C11	H15	1.088695

Total SCF energy

	Value	Units
Total Energy	-197.00746204	Eh
Nuclear Repulsion	184.84155675	Eh
Electronic Energy	-381.84901880	Eh
One Electron Energy	-620.06550335	Eh
Two Electron Energy	238.21648456	Eh
Potential Energy	-392.98856384	Eh
Kinetic Energy	195.98110180	Eh
Virial Ratio	2.00523704

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.16968	-1.86842	-0.69874
y	1.60961	-1.61068	-0.00107
z	-0.02702	-0.15143	-0.17845
μ [Debye]			1.83305

Quadrupole moment

	NUC	ELEC	TOTAL
xx	335.84707	-350.64968	-14.80261
yy	97.09706	-116.44575	-19.34869
zz	41.62517	-62.03322	-20.40806
xy	-45.35264	43.48064	-1.87200
xz	3.13517	-2.52650	0.60867
yz	-9.55338	9.48315	-0.07023


1/3 trace	-18.186453
Anisotropy	6.184212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-197.00746204	Eh
Dispersion correction	-0.02029077	Eh
Final Single Point Energy	-197.0332316	Eh
Nuclear Repulsion	184.84155675	Eh
Zero point vibrational energy	0.14871266	Eh


Total enthalpy	-196.87098492	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0072864	Eh
Rotational entropy	0.01228366	Eh
Translational entropy	0.01838903	Eh
Final entropy	0.0379591	Eh
Final Gibbs free energy	-196.90976352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License